2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide

C19H20N4O4S — CID 134045208

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20N4O4S/c20-28(26,27)19-11-14(23(24)25)5-6-18(19)22-9-7-13(8-10-22)16-12-21-17-4-2-1-3-15(16)17/h1-6,11-13,21H,7-10H2,(H2,20,26,27)
InChIKeyQZCPBFXDHOSWPL-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide

2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide (PubChem CID 134045208) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
PubChem CID134045208
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20N4O4S/c20-28(26,27)19-11-14(23(24)25)5-6-18(19)22-9-7-13(8-10-22)16-12-21-17-4-2-1-3-15(16)17/h1-6,11-13,21H,7-10H2,(H2,20,26,27)
InChIKeyQZCPBFXDHOSWPL-UHFFFAOYSA-N
XLogP3.11
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578901
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134032437
N-(2-chloro-4-nitrophenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 42931721
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41379567
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide (CID 134045208) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The InChIKey is QZCPBFXDHOSWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c20-28(26,27)19-11-14(23(24)25)5-6-18(19)22-9-7-13(8-10-22)16-12-21-17-4-2-1-3-15(16)17/h1-6,11-13,21H,7-10H2,(H2,20,26,27).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 134045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).